PC-Compounds ::= { { id { id cid 76617 }, atoms { aid { 1, 2, 3, 4, 5, 6, 7, 8, 9, 10, 11, 12, 13, 14, 15, 16, 17, 18, 19, 20, 21, 22, 23, 24, 25, 26, 27, 28, 29, 30, 31, 32, 33, 34, 35, 36, 37, 38, 39, 40, 41, 42, 43, 44, 45, 46, 47, 48, 49, 50, 51, 52, 53, 54, 55, 56, 57, 58, 59 }, element { o, o, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h } }, bonds { aid1 { 1, 1, 2, 2, 3, 3, 3, 3, 4, 4, 4, 5, 5, 5, 6, 6, 6, 7, 7, 7, 8, 8, 8, 9, 9, 9, 10, 10, 10, 11, 11, 11, 12, 12, 12, 13, 13, 13, 14, 14, 14, 15, 15, 15, 16, 16, 16, 17, 17, 18, 18, 18, 19, 19, 20, 20, 21, 22, 23 }, aid2 { 21, 58, 22, 59, 4, 5, 24, 25, 6, 26, 27, 7, 28, 29, 8, 30, 31, 9, 32, 33, 10, 34, 35, 11, 36, 37, 12, 38, 39, 13, 40, 41, 14, 42, 43, 15, 44, 45, 16, 46, 47, 17, 48, 49, 18, 50, 51, 19, 20, 52, 53, 54, 22, 55, 21, 56, 23, 23, 57 }, order { single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, double, single, single, single, single, single, single, double, single, single, double, single } }, coords { { type { threed, computed, units-angstroms }, aid { 1, 2, 3, 4, 5, 6, 7, 8, 9, 10, 11, 12, 13, 14, 15, 16, 17, 18, 19, 20, 21, 22, 23, 24, 25, 26, 27, 28, 29, 30, 31, 32, 33, 34, 35, 36, 37, 38, 39, 40, 41, 42, 43, 44, 45, 46, 47, 48, 49, 50, 51, 52, 53, 54, 55, 56, 57, 58, 59 }, conformers { { x { { -56802, 10, -4 }, { -78875, 10, -4 }, { 21799, 10, -4 }, { 35064, 10, -4 }, { 10215, 10, -4 }, { 46603, 10, -4 }, { -3099, 10, -4 }, { 59806, 10, -4 }, { -14601, 10, -4 }, { 71673, 10, -4 }, { -28261, 10, -4 }, { 8473, 10, -3 }, { -40326, 10, -4 }, { 96252, 10, -4 }, { -53909, 10, -4 }, { 109226, 10, -4 }, { -58809, 10, -4 }, { 120619, 10, -4 }, { -66668, 10, -4 }, { -55493, 10, -4 }, { -60035, 10, -4 }, { -71212, 10, -4 }, { -67896, 10, -4 }, { 22493, 10, -4 }, { 19832, 10, -4 }, { 37142, 10, -4 }, { 34288, 10, -4 }, { 9647, 10, -4 }, { 12087, 10, -4 }, { 44443, 10, -4 }, { 47547, 10, -4 }, { -2504, 10, -4 }, { -5094, 10, -4 }, { 61984, 10, -4 }, { 5872, 10, -3 }, { -15024, 10, -4 }, { -12601, 10, -4 }, { 69294, 10, -4 }, { 73057, 10, -4 }, { -29989, 10, -4 }, { -27754, 10, -4 }, { 87167, 10, -4 }, { 83403, 10, -4 }, { -38681, 10, -4 }, { -40689, 10, -4 }, { 97709, 10, -4 }, { 9368, 10, -3 }, { -53525, 10, -4 }, { -61423, 10, -4 }, { 111979, 10, -4 }, { 107768, 10, -4 }, { 118311, 10, -4 }, { 122548, 10, -4 }, { 1298, 10, -2 }, { -69231, 10, -4 }, { -4939, 10, -3 }, { -71435, 10, -4 }, { -5132, 10, -3 }, { -80184, 10, -4 } }, y { { -28518, 10, -4 }, { -12162, 10, -4 }, { 6286, 10, -4 }, { 9399, 10, -4 }, { 139, 10, -2 }, { 153, 10, -3 }, { 10537, 10, -4 }, { 441, 10, -3 }, { 18446, 10, -4 }, { -3397, 10, -4 }, { 15362, 10, -4 }, { -1088, 10, -4 }, { 2298, 10, -3 }, { -902, 10, -3 }, { 19202, 10, -4 }, { -7038, 10, -4 }, { 527, 10, -3 }, { -15159, 10, -4 }, { 2968, 10, -4 }, { -5311, 10, -4 }, { -18191, 10, -4 }, { -9913, 10, -4 }, { -20492, 10, -4 }, { 8941, 10, -4 }, { -4493, 10, -4 }, { 20148, 10, -4 }, { 6912, 10, -4 }, { 11398, 10, -4 }, { 24684, 10, -4 }, { -921, 10, -3 }, { 4145, 10, -4 }, { 12811, 10, -4 }, { -207, 10, -4 }, { 15148, 10, -4 }, { 1944, 10, -4 }, { 16349, 10, -4 }, { 29182, 10, -4 }, { -14108, 10, -4 }, { -586, 10, -4 }, { 4603, 10, -4 }, { 17226, 10, -4 }, { 9603, 10, -4 }, { -4071, 10, -4 }, { 33705, 10, -4 }, { 21482, 10, -4 }, { -5871, 10, -4 }, { -19682, 10, -4 }, { 20584, 10, -4 }, { 26394, 10, -4 }, { 3572, 10, -4 }, { -1003, 10, -3 }, { -25859, 10, -4 }, { -12205, 10, -4 }, { -13583, 10, -4 }, { 11216, 10, -4 }, { -3515, 10, -4 }, { -30532, 10, -4 }, { -25131, 10, -4 }, { -3749, 10, -4 } }, z { { 16349, 10, -4 }, { -2269, 10, -3 }, { 4886, 10, -4 }, { -2063, 10, -4 }, { -1575, 10, -4 }, { 4193, 10, -4 }, { 5176, 10, -4 }, { -2987, 10, -4 }, { -1074, 10, -4 }, { 2731, 10, -4 }, { 508, 10, -3 }, { -4908, 10, -4 }, { -572, 10, -4 }, { 1301, 10, -4 }, { 5519, 10, -4 }, { -6533, 10, -4 }, { 2454, 10, -4 }, { -585, 10, -4 }, { -8838, 10, -4 }, { 10917, 10, -4 }, { 8089, 10, -4 }, { -11666, 10, -4 }, { -3202, 10, -4 }, { 15505, 10, -4 }, { 437, 10, -3 }, { -1393, 10, -4 }, { -12718, 10, -4 }, { -12238, 10, -4 }, { -877, 10, -4 }, { 3683, 10, -4 }, { 14801, 10, -4 }, { 15887, 10, -4 }, { 425, 10, -3 }, { -2438, 10, -4 }, { -13623, 10, -4 }, { -11834, 10, -4 }, { -35, 10, -4 }, { 261, 10, -3 }, { 13245, 10, -4 }, { 3895, 10, -4 }, { 15883, 10, -4 }, { -4868, 10, -4 }, { -15378, 10, -4 }, { 1054, 10, -4 }, { -11436, 10, -4 }, { 11705, 10, -4 }, { 1482, 10, -4 }, { 16405, 10, -4 }, { 1995, 10, -4 }, { -655, 10, -3 }, { -16979, 10, -4 }, { -739, 10, -4 }, { 9778, 10, -4 }, { -6331, 10, -4 }, { -15444, 10, -4 }, { 19736, 10, -4 }, { -5407, 10, -4 }, { 23634, 10, -4 }, { -27391, 10, -4 } }, data { { urn { label "Conformer", name "ID", datatype uint64, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2009.12.11" }, value sval "00012B4900000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.6.0", software "Szybki", source "openeye.com", release "2012.01.18" }, value fval { 186949, 10, -4 } }, { urn { label "Feature", name "Self Overlap", datatype double, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.01.18" }, value fval { 20297, 10, -3 } }, { urn { label "Fingerprint", name "Shape", datatype stringlist, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.11.26" }, value slist { "10162869 55 18040719169986824460", "11061554 47 8069738565275608278", "11135609 99 18411702127558964220", "12089408 11 18335988593641280428", "12498461 61 17917986171261504558", "14202775 3 18129948868003515806", "14251764 46 17530971250811781872", "14428016 248 12247671687599018490", "15152005 1 17903081376219695083", "15183329 4 17676481761633581233", "15461852 350 18113622270648560380", "15510794 2 17988926635509644460", "1754908 1 17489864930538637994", "1754911 235 16298387964129665004", "21095123 145 17632579362149157132", "21360442 43 17821733862292676915", "21362267 2 14852181680654602926", "21362267 20 18202280295628256982", "21362267 313 8574439708762178748", "232437 2 18341051836165280372", "23528940 14 17060329752112057383", "23559900 14 18118395379954263985", "395649 100 17894918446689512066", "4339292 15 18130780170721348773", "437795 150 17603877757598868835", "57676310 188 17968376754254263842", "57676310 51 18342734105435554295", "59521270 166 18187080604304817261", "636775 8 18335143115478647507", "67123 10 18410294697568913872" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.1", software "OEShape", source "openeye.com", release "2012.01.18" }, value fvec { { 46159, 10, -2 }, { 4168, 10, -2 }, { 234, 10, -2 }, { 114, 10, -2 }, { 11365, 10, -2 }, { 5, 10, -1 }, { 24, 10, -2 }, { 2712, 10, -2 }, { 764, 10, -2 }, { -535, 10, -2 }, { -41, 10, -2 }, { -272, 10, -2 }, { 58, 10, -2 }, { -7, 10, -2 } } }, { urn { label "Shape", name "Self Overlap", datatype double, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.01.18" }, value fval { 890722, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.1", software "OEShape", source "openeye.com", release "2012.01.18" }, value fval { 2812, 10, -1 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2009.12.11" }, value fval { 16, 10, -1 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2012.02.08" }, value ivec { 1, 56, 7, 13, 44, 55, 28, 51, 23, 32, 46, 31, 50, 20, 3, 10, 41, 38, 26, 21, 9, 35, 11, 39, 34, 42, 40, 17, 18, 27, 6, 36, 8, 45, 15, 2, 54, 5, 14, 22, 4, 52, 19, 24, 16, 49, 12, 47, 25, 53, 30, 48, 43, 33, 29, 37 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.9.0", software "OEChem", source "openeye.com", release "2012.11.26" }, value slist { "14", "1 -0.53", "15 0.14", "17 -0.14", "19 -0.15", "2 -0.53", "20 -0.15", "21 0.08", "22 0.08", "23 -0.15", "55 0.15", "56 0.15", "57 0.15", "58 0.45", "59 0.45" } }, { urn { label "Count", name "Effective Rotor", datatype double, version "1.7.6", software "OEChem", source "ncbi.nlm.nih.gov", release "2012.01.18" }, value fval { 14, 10, 0 } }, { urn { label "Features", name "Pharmacophore", datatype stringlist, parameters "ImplicitMillsDean merged", version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value slist { "4", "1 1 donor", "1 18 hydrophobe", "1 2 donor", "6 17 19 20 21 22 23 rings" } } }, count { heavy-atom 23, atom-chiral 0, atom-chiral-def 0, atom-chiral-undef 0, bond-chiral 0, bond-chiral-def 0, bond-chiral-undef 0, isotope-atom 0, covalent-unit 1, tautomers 10 } } }